2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate

C29H36N4O4 — CID 28959989

IUPAC2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C29H36N4O4/c34-27(18-21-6-2-1-3-7-21)32-17-11-22(19-28(35)36)23(20-32)10-14-31-15-12-24(13-16-31)33-26-9-5-4-8-25(26)30-29(33)37/h1-9,22-24H,10-20H2,(H,30,37)(H,35,36)/t22-,23-/m0/s1
InChIKeyZYVFTORYQYCNAG-GOTSBHOMSA-N
MW504.63 g/mol
LogP0.79
Rot. Bonds8

About 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate (PubChem CID 28959989) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate
PubChem CID28959989
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C29H36N4O4/c34-27(18-21-6-2-1-3-7-21)32-17-11-22(19-28(35)36)23(20-32)10-14-31-15-12-24(13-16-31)33-26-9-5-4-8-25(26)30-29(33)37/h1-9,22-24H,10-20H2,(H,30,37)(H,35,36)/t22-,23-/m0/s1
InChIKeyZYVFTORYQYCNAG-GOTSBHOMSA-N
XLogP0.79
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetate
CID 28960005
2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate
CID 28959706
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 171678507
3-[1-(1-benzyl-6-oxopyridazine-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 17393806
6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one
CID 5255699
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098589
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-(2-aminopentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119274801

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate (CID 28959989) is 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate is O=C([O-])C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate?
The InChIKey is ZYVFTORYQYCNAG-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H36N4O4/c34-27(18-21-6-2-1-3-7-21)32-17-11-22(19-28(35)36)23(20-32)10-14-31-15-12-24(13-16-31)33-26-9-5-4-8-25(26)30-29(33)37/h1-9,22-24H,10-20H2,(H,30,37)(H,35,36)/t22-,23-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate has a molecular weight of 504.63 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).